methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoate

• ChemBase ID: 11424
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c12c(cc(cc1)NCCC(=O)OC)OCCO2
• Canonical SMILES: COC(=O)CCNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H15NO4/c1-15-12(14)4-5-13-9-2-3-10-11(8-9)17-7-6-16-10/h2-3,8,13H,4-7H2,1H3
• InChIKey: NTWSWYWOMUEQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
• Synonyms: 3-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD02737718
• PubChem SID: 160974731
• PubChem CID: 646626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5953492
• LogD (pH = 7.4): 0.8163505
• Log P: 0.82004654
• Molar Refractivity: 62.7623 cm^3
• Polarizability: 23.947956 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false